Projects: Chemistry

ALCF projects cover many scientific disciplines, ranging from biology and physics to materials science and energy technologies. Filter ongoing and past projects by allocation program, scientific domain, and year.

Award ALCC
Domain Chemistry
Hours 313,442 Node-Hours

Exploring Exascale Quantum Chemical Methods for Transition Metal Chemistry

PI Daniel Mejia Rodriguez , Pacific Northwest National Laboratory

Award ALCC
Domain Chemistry
Hours 2,000,000 Node-Hours

Highly Scalable Ab Initio Simulations of N-Doped Porous Materials for Carbon Capture

PI Mark Gordon , Ames National Laboratory
Gordon ALCC Graphic

Award INCITE
Domain Chemistry
Hours 375,000 Node-Hours

Heteropolymer Design Harnessing New and Emerging Computing Technologies

PI Vikram Mulligan, Flatiron Institute
Mulligan Graphic

Award INCITE
Domain Chemistry
Hours 425,000 Node-Hours

Exascale Catalytic Chemistry

PI David Bross, Argonne National Laboratory
Bross INCITE Graphic

Award INCITE
Domain Chemistry
Hours 250,000 node-hours

Heterogeneous Catalysis as a Collective Phenomenon Within a Dynamic Ensemble of Sites

PI Anastassia Alexandrova, University of California, Los Angeles
Alexandrova INCITE Graphic

Award INCITE
Domain Chemistry
Hours 2,200,000 Node-Hours

Heterogeneous Catalysis as a Collective Phenomenon within Dynamic Ensembles of States

PI Philippe Sautet, University of California Los Angeles
Sautet Incite Graphic

Award ALCC
Domain Chemistry
Hours 500,000 Node-Hours

Microscopic Insight into Transport Properties of Li-Battery Electrolytes

PI Wei Jiang , Argonne National Laboratory
Jiang ALCC 2022

Award INCITE
Domain Chemistry
Hours 200,000 Node-Hours

Nuclear Matter Dynamics in Real Time and the Heaviest Elements in Nature

PI Aurel Bulgac, University of Washington
Bulgac Graphic

Award INCITE
Domain Chemistry
Hours 1,000,000 Node-Hours

Implementing a Dispersive Interaction Database through Quantum Monte Carlo

PI Matteo Barborini, University of Luxembourg
Barborini Graphic

Award INCITE
Domain Chemistry
Hours 2,000,000 Node-Hours

Heterogeneous Catalysis as a Collective Phenomenon Within Dynamic Ensembles of States

PI Anastassia Alexandrova, University of California
Alexandrova Graphic

Award ALCC
Domain Chemistry
Hours 1,032,000 Node-Hours

Microscopic Insight into Transport Properties of Li-Battery Electrolytes

PI Wei Jiang , Argonne National Laboratory
Jiang Graphic

Award ALCC
Domain Chemistry
Hours 316,000 Node-Hours

Multimodal Imaging with Intense X-ray Pulses

PI Phay Ho, Argonne National Laboratory
ALCC Phay

Award INCITE
Domain Chemistry
Hours 800,000 Node-Hours

Design of Peptides and Proteins on Classical and Quantum Computing Hardware

PI Vikram Mulligan, Flatiron Institute
Mulligan INCITE 2021

Award ALCC
Domain Chemistry
Hours 100,000 Node-Hours

Understanding the Role of Hierarchical Correlations in Solution-Phase Chemical Separations

PI Lynda Soderholm, Argonne National Laboratory

Award ALCC
Domain Chemistry
Hours 100,000 Node-Hours

Stochastic A Priori Dynamics for Complex Reactive Chemical Environments

PI Ahren Jasper, Argonne National Laboratory

Award ALCC
Domain Chemistry
Hours 630,000 Node-Hours

Towards Exascale Internal Combustion Engine Simulations with In-Situ Analysis

PI Muhsin Ameen, Argonne National Laboratory
Internal Combustion Engine Simulations

Award ALCC
Domain Chemistry
Hours 240,000 Node-Hours

Accelerated Catalyst Discovery from First Principles Simulations and Machine Learning

PI Rajeev Surendran Assary, Argonne National Laboratory
Accelerated Catalyst Discovery

Award INCITE
Domain Chemistry
Hours 5.715 Million Core-Hours

Advancing Design & Structure Prediction of Proteins & Peptides

PI David Baker, University of Washington
The Ramachandran plot of alanine dipeptide visualizes energetically allowed regions mapped by the dihedral angles Psi and Phi (polypeptide backbone torsions) on the energy surface representing the secondary structure motifs in proteins.

Award INCITE
Domain Chemistry
Hours 20 million Core-Hours

Dynamic Nanocluster Catalysis

PI Anastassia Alexandrova, University of California, Los Angeles
Conditions of catalysis (A) do not imply single rigid cluster isomer facilitating a single catalytic event in vacuum (B), but instead, realistic coverage, T, p, access to many cluster isomers (% in C indicating fractions of the population), and fluxionality, with activity being due to possibly not the most stable isomer.

Award Aurora ESP
Domain Chemistry

Exascale Computational Catalysis

PI David Bross, Argonne National Laboratory
Bross Aurora ESP